methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

C21H24ClF3N6O3 — CID 165370775

IUPACmethyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCCCCNc1nc(NC(=O)OC)nc2c(C(F)(F)F)nn(Cc3ccc(CCl)cc3OC)c12
InChIInChI=1S/C21H24ClF3N6O3/c1-4-5-8-26-18-16-15(27-19(28-18)29-20(32)34-3)17(21(23,24)25)30-31(16)11-13-7-6-12(10-22)9-14(13)33-2/h6-7,9H,4-5,8,10-11H2,1-3H3,(H2,26,27,28,29,32)
InChIKeySSLXMXZECVDFKN-UHFFFAOYSA-N
MW500.91 g/mol
LogP5.03
Rot. Bonds9

About methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (PubChem CID 165370775) has the molecular formula C21H24ClF3N6O3 and a molecular weight of 500.91 g/mol. Its IUPAC name is methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
PubChem CID165370775
Molecular FormulaC21H24ClF3N6O3
Molecular Weight500.91 g/mol
Exact Mass500.16
IUPAC Namemethyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCCCCNc1nc(NC(=O)OC)nc2c(C(F)(F)F)nn(Cc3ccc(CCl)cc3OC)c12
InChIInChI=1S/C21H24ClF3N6O3/c1-4-5-8-26-18-16-15(27-19(28-18)29-20(32)34-3)17(21(23,24)25)30-31(16)11-13-7-6-12(10-22)9-14(13)33-2/h6-7,9H,4-5,8,10-11H2,1-3H3,(H2,26,27,28,29,32)
InChIKeySSLXMXZECVDFKN-UHFFFAOYSA-N
XLogP5.03
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[7-(butylamino)-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoate
CID 156813258
7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid
CID 165370774
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 165370771
methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
CID 165370607
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370610
[4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate
CID 165370762
7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 171548694
2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol
CID 166695331
7-N-butyl-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 170155848
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 166695284

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (CID 165370775) is methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is CCCCNc1nc(NC(=O)OC)nc2c(C(F)(F)F)nn(Cc3ccc(CCl)cc3OC)c12.
What is the InChIKey of methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The InChIKey is SSLXMXZECVDFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N6O3/c1-4-5-8-26-18-16-15(27-19(28-18)29-20(32)34-3)17(21(23,24)25)30-31(16)11-13-7-6-12(10-22)9-14(13)33-2/h6-7,9H,4-5,8,10-11H2,1-3H3,(H2,26,27,28,29,32).
What are the key properties of methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate has a molecular weight of 500.91 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 165370775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).